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MFCD08056288 molecular structure
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tert-butyl (2S)-4,4-diethoxy-2-formylpiperidine-1-carboxylate

ChemBase ID: 90798
Molecular Formular: C15H27NO5
Molecular Mass: 301.37858
Monoisotopic Mass: 301.18892297
SMILES and InChIs

SMILES:
O(C1(CCN([C@@H](C1)C=O)C(=O)OC(C)(C)C)OCC)CC
Canonical SMILES:
CCOC1(OCC)CCN([C@@H](C1)C=O)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H27NO5/c1-6-19-15(20-7-2)8-9-16(12(10-15)11-17)13(18)21-14(3,4)5/h11-12H,6-10H2,1-5H3/t12-/m0/s1
InChIKey:
UBRBCIWFTCYRNP-LBPRGKRZSA-N

Cite this record

CBID:90798 http://www.chembase.cn/molecule-90798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-4,4-diethoxy-2-formylpiperidine-1-carboxylate
IUPAC Traditional name
tert-butyl (2S)-4,4-diethoxy-2-formylpiperidine-1-carboxylate
Synonyms
tert-Butyl (2R)-4,4-diethoxy-2-formylpiperidine-1-carboxylate
(2R)-4,4-Diethoxypiperidine-2-carboxaldehyde, N1-BOC protected 97%
MDL Number
MFCD08056288
PubChem SID
162077529
PubChem CID
26967180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6186 external link Add to cart Please log in.
Data Source Data ID
PubChem 26967180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.264126  H Acceptors
H Donor LogD (pH = 5.5) 2.1705685 
LogD (pH = 7.4) 2.1705098  Log P 2.1705692 
Molar Refractivity 77.957 cm3 Polarizability 31.046822 Å3
Polar Surface Area 65.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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